(2S,4S)-4-amino-N,N-diethyl-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 553935
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1n[nH]c2c1cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1n[nH]c2c1cccc2)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(4-2)18(25)16-9-12(19)11-23(16)17(24)10-15-13-7-5-6-8-14(13)20-21-15/h5-8,12,16H,3-4,9-11,19H2,1-2H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: NNOJLSGFAWFNCL-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(1H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(1H-indazol-3-ylacetyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.713475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7842128
• LogD (pH = 7.4): -1.5824026
• Log P: 0.1554989
• 摩尔折射率: 96.0834 cm^3
• 极化性: 38.1071 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5